Chemoinformaics analysis of Benzene, (2-methoxy-1-propenyl)-


Molecular Weight 148.205 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 148.089 nRing 1
Solubility: LogS -2.678 nHRing 0
Solubility: LogP 2.911 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 25.5035
nHD 0 BPOL 13.7745
QED 0.586
Synth 1.988
Natural Product Likeliness 0.113
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.238
HIA 0.007
CACO-2 -4.308
MDCK 0.0000248
BBB 0.979
PPB 0.884745
VDSS 3.716
FU 0.106049
CYP1A2-inh 0.971
CYP1A2-sub 0.885
CYP2c19-inh 0.577
CYP2c19-sub 0.768
CYP2c9-inh 0.171
CYP2c9-sub 0.527
CYP2d6-inh 0.055
CYP2d6-sub 0.453
CYP3a4-inh 0.041
CYP3a4-sub 0.464
CL 10.227
T12 0.768
hERG 0.053
Ames 0.021
ROA 0.014
SkinSen 0.955
Carcinogencity 0.364
EI 0.992
Respiratory 0.068
NR-Aromatase 0.006
Antiviral No
Prediction 0.902244